2,8-Dichloro-4,10-dimethyl-6H,12H-5,11-methano-dibenzo[b,f][1,5]diazocine

ID: ALA2272514

PubChem CID: 21669470

Max Phase: Preclinical

Molecular Formula: C17H16Cl2N2

Molecular Weight: 319.23

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1cc(Cl)cc2c1N1Cc3cc(Cl)cc(C)c3N(C2)C1

Standard InChI:  InChI=1S/C17H16Cl2N2/c1-10-3-14(18)5-12-7-21-9-20(16(10)12)8-13-6-15(19)4-11(2)17(13)21/h3-6H,7-9H2,1-2H3

Standard InChI Key:  BDNRRBLJHVDDGM-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 21 24  0  0  0  0  0  0  0  0999 V2000
   37.9687  -14.6092    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   37.9688  -16.5989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.7949  -16.5989    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   38.7949  -14.6091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.3856  -16.0225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.3849  -15.1930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.6674  -14.7806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.9499  -15.1967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.9547  -16.0293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.6728  -16.4379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.3746  -15.1930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.3714  -16.0181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.0833  -16.4317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.7989  -16.0211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.7980  -15.1928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.0854  -14.7830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.7833  -15.4168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.6657  -13.9569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.0811  -17.2553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.2438  -16.4455    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   41.5108  -14.7800    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  6  1  1  0
  5  2  1  0
  2  3  1  0
  3 12  1  0
 11  4  1  0
  4  1  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10  5  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 11  1  0
  1 17  1  0
  3 17  1  0
  7 18  1  0
 13 19  1  0
  9 20  1  0
 15 21  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA2272514

   Bdnrrbljhvddgm-uhfffaoysa-

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 319.23

Molecular Weight (Monoisotopic): 318.0691

AlogP: 4.91

#Rotatable Bonds: ┄

Polar Surface Area: 6.48

Molecular Species: NEUTRAL

HBA: 2

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 2

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 5.84

CX LogD: 5.84

Aromatic Rings: 2

Heavy Atoms: 21

QED Weighted: 0.68

Np Likeness Score: -0.61

References

1. Thirunarayanan G.  (2012)  Antimicrobial and insect antifeedant activities of some Trogers bases,  [10.1016/j.arabjc.2012.10.025]

Source

Source(1):

• Scientific Literature